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Materials Data on Ta3Mn8Si by Materials Project

Ta3Mn8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to one Ta, twelve Mn, and three equivalent Si atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–Mn bond distances ranging from 2.73–2.80 Å. All Ta–Si bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Mn atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.78–2.82 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Mn, and one Si atom. There are a spread of Ta–Mn bond distances ranging from 2.74–2.90 Å. The Ta–Si bond length is 2.79 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ta, six Mn, and three equivalent Si atoms to form MnTa3Mn6Si3 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa3Mn6Si3 cuboctahedra, and faces with twenty MnTa6Mn6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.43 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.78 Å. In the second Mn site, Mn is bonded to six Ta and six Mn atoms to form MnTa6Mn6 cuboctahedra that share corners with twelve MnTa4Mn6Si2 cuboctahedra, edges with six equivalent MnTa6Mn6 cuboctahedra, and faces with twenty MnTa3Mn6Si3 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.48 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Ta, six Mn, and two equivalent Si atoms to form MnTa4Mn6Si2 cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.45 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.78 Å. In the fourth Mn site, Mn is bonded to five Ta, six Mn, and one Si atom to form distorted MnTa5Mn6Si cuboctahedra that share corners with eighteen MnTa3Mn6Si3 cuboctahedra, edges with six MnTa5Mn6Si cuboctahedra, and faces with eighteen MnTa3Mn6Si3 cuboctahedra. There are two shorter (2.27 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.76 Å. Si is bonded in a 1-coordinate geometry to four Ta and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li32Mn11Cr5O48 by Materials Project

Li32Cr5Mn11O48 is beta Polonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.09 Å) and two longer (2.11 Å) Li–O bond lengths. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.09 Å) and two longer (2.11 Å) Li–O bond lengths. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the third Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O site, O is bonded to four Li and two Mn atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O site, O is bonded to four Li and two Mn atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O site, O is bonded to four Li and two Mn atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to four Li and two Mn atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the ninth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3SiNi by Materials Project

Mn3NiSi is beta-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. There are four shorter (2.53 Å) and two longer (2.56 Å) Mn–Mn bond lengths. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. There are three shorter (2.53 Å) and one longer (2.56 Å) Mn–Mn bond lengths. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. There are two shorter (2.53 Å) and one longer (2.56 Å) Mn–Mn bond lengths. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. Both Mn–Mn bond lengths are 2.53 Å. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. Ni is bonded to nine Mn and three equivalent Si atoms to form NiMn9Si3 cuboctahedra that share corners with six equivalent NiMn9Si3 cuboctahedra, corners with nine equivalent SiMn9Ni3 cuboctahedra, faces with four equivalent SiMn9Ni3 cuboctahedra, and faces with six equivalent NiMn9Si3 cuboctahedra. All Ni–Si bond lengths are 2.27 Å. Si is bonded to nine Mn and three equivalent Ni atoms to form SiMn9Ni3 cuboctahedra that share corners with six equivalent SiMn9Ni3 cuboctahedra, corners with nine equivalent NiMn9Si3 cuboctahedra, faces with four equivalent NiMn9Si3 cuboctahedra, and faces with six equivalent SiMn9Ni3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn8Nb3Si by Materials Project

Nb3Mn8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to one Nb, twelve Mn, and three equivalent Si atoms. The Nb–Nb bond length is 2.95 Å. There are a spread of Nb–Mn bond distances ranging from 2.72–2.81 Å. All Nb–Si bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Mn atoms. All Nb–Nb bond lengths are 2.98 Å. There are nine shorter (2.79 Å) and three longer (2.83 Å) Nb–Mn bond lengths. In the third Nb site, Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Mn, and one Si atom. There are a spread of Nb–Mn bond distances ranging from 2.74–2.92 Å. The Nb–Si bond length is 2.79 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Nb, six Mn, and three equivalent Si atoms to form MnMn6Nb3Si3 cuboctahedra that share corners with twelve MnMn6Nb4Si2 cuboctahedra, edges with six equivalent MnMn6Nb3Si3 cuboctahedra, and faces with twenty MnMn6Nb6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.42 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.79 Å. In the second Mn site, Mn is bonded to six Nb and six Mn atoms to form MnMn6Nb6 cuboctahedra that share corners with twelve MnMn6Nb4Si2 cuboctahedra, edges with six equivalent MnMn6Nb6 cuboctahedra, and faces with twenty MnMn6Nb3Si3 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.49 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Nb, six Mn, and two equivalent Si atoms to form MnMn6Nb4Si2 cuboctahedra that share corners with eighteen MnMn6Nb3Si3 cuboctahedra, edges with six MnMn6Nb4Si2 cuboctahedra, and faces with eighteen MnMn6Nb3Si3 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.44 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.79 Å. In the fourth Mn site, Mn is bonded to five Nb, six Mn, and one Si atom to form distorted MnMn6Nb5Si cuboctahedra that share corners with eighteen MnMn6Nb3Si3 cuboctahedra, edges with six MnMn6Nb4Si2 cuboctahedra, and faces with eighteen MnMn6Nb3Si3 cuboctahedra. There are two shorter (2.28 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.75 Å. Si is bonded in a 4-coordinate geometry to four Nb and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Mn8Al by Materials Project

Ta3Mn8Al crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to one Ta, twelve Mn, and three equivalent Al atoms. The Ta–Ta bond length is 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.76–2.82 Å. All Ta–Al bond lengths are 2.92 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Mn atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.79–2.83 Å. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta, twelve Mn, and one Al atom. There are a spread of Ta–Mn bond distances ranging from 2.76–2.89 Å. The Ta–Al bond length is 2.85 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ta, six Mn, and three equivalent Al atoms to form MnTa3Mn6Al3 cuboctahedra that share corners with twelve MnTa4Mn6Al2 cuboctahedra, edges with six equivalent MnTa3Mn6Al3 cuboctahedra, and faces with twenty MnTa6Mn6 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.44 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.80 Å. In the second Mn site, Mn is bonded to six Ta and six Mn atoms to form MnTa6Mn6 cuboctahedra that share corners with twelve MnTa4Mn6Al2 cuboctahedra, edges with six equivalent MnTa6Mn6 cuboctahedra, and faces with twenty MnTa3Mn6Al3 cuboctahedra. There are three shorter (2.40 Å) and three longer (2.48 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Ta, six Mn, and two equivalent Al atoms to form MnTa4Mn6Al2 cuboctahedra that share corners with eighteen MnTa3Mn6Al3 cuboctahedra, edges with six MnTa5Mn6Al cuboctahedra, and faces with eighteen MnTa3Mn6Al3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.46 Å) Mn–Mn bond lengths. Both Mn–Al bond lengths are 2.80 Å. In the fourth Mn site, Mn is bonded to five Ta, six Mn, and one Al atom to form MnTa5Mn6Al cuboctahedra that share corners with eighteen MnTa3Mn6Al3 cuboctahedra, edges with six MnTa5Mn6Al cuboctahedra, and faces with eighteen MnTa3Mn6Al3 cuboctahedra. There are two shorter (2.29 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Al bond length is 2.79 Å. Al is bonded in a 1-coordinate geometry to four Ta and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn9(PbO5)4 by Materials Project

Pb4Mn9O20 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the second Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–O bond distances ranging from 1.93–2.16 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.34 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.45 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn+3.56+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.56+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.56+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.56+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.56+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.56+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Mn+3.56+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.56+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.56+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5SiC by Materials Project

Mn5SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Si and two equivalent C atoms. Both Mn–Si bond lengths are 2.36 Å. Both Mn–C bond lengths are 1.99 Å. In the second Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two equivalent Si, and two equivalent C atoms. The Mn–Mn bond length is 2.53 Å. There are one shorter (2.27 Å) and one longer (2.47 Å) Mn–Si bond lengths. Both Mn–C bond lengths are 2.00 Å. In the third Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. The Mn–Mn bond length is 2.53 Å. There are a spread of Mn–Si bond distances ranging from 2.55–2.70 Å. The Mn–C bond length is 2.00 Å. In the fourth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Si and two equivalent C atoms. Both Mn–Si bond lengths are 2.59 Å. Both Mn–C bond lengths are 2.18 Å. In the fifth Mn site, Mn is bonded in a 2-coordinate geometry to six Mn, two equivalent Si, and two equivalent C atoms. Both Mn–Si bond lengths are 2.48 Å. Both Mn–C bond lengths are 2.69 Å. Si is bonded to twelve Mn atoms to form a mixture of distorted corner, edge, and face-sharing SiMn12 cuboctahedra. C is bonded in a 7-coordinate geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mn–F bond lengths. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are five shorter (2.15 Å) and one longer (2.16 Å) Mn–F bond lengths. In the third Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. The Mn–O bond length is 1.93 Å. There are one shorter (2.09 Å) and four longer (2.15 Å) Mn–F bond lengths. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. Both Mn–O bond lengths are 2.03 Å. All Mn–F bond lengths are 2.18 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–F bond distances ranging from 2.13–2.17 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–F bond distances ranging from 2.14–2.16 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3Mn7FeO24 by Materials Project

Sr5Ca3Mn7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.74 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are eleven shorter (2.69 Å) and one longer (2.71 Å) Ca–O bond lengths. There are five inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.88–1.94 Å. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the fourth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the fifth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.14+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.14+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+4.14+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.14+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.14+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca4Mn7FeO24 by Materials Project

Sr4Ca4Mn7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.76 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are five shorter (2.75 Å) and seven longer (2.76 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.75 Å) Sr–O bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.73 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. All Ca–O bond lengths are 2.70 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.73 Å) Ca–O bond lengths. There are five inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.88–1.93 Å. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.92 Å) and three longer (1.93 Å) Mn–O bond length. In the fourth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.92 Å) and one longer (1.94 Å) Mn–O bond length. In the fifth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.92 Å) and five longer (1.93 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.14+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.14+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.14+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.14+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.14+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.38 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.39 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.31 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.77 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.76 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.30 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Mn5(SiO3)12 by Materials Project

Na13Mn5(SiO3)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with three NaO8 hexagonal bipyramids, a cornercorner with one SiO4 tetrahedra, an edgeedge with one NaO8 hexagonal bipyramid, edges with two MnO6 octahedra, edges with five SiO4 tetrahedra, and a faceface with one MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.02 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.82 Å. In the sixth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.63–2.94 Å. In the seventh Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four SiO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.22–2.75 Å. In the eighth Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, edges with four SiO4 tetrahedra, and faces with two MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.22–2.81 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SiO4 tetrahedra, a faceface with one NaO8 hexagonal bipyramid, and a faceface with one MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. There are five inequivalent Mn+2.20+ sites. In the first Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra, edges with four NaO8 hexagonal bipyramids, a faceface with one NaO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.15 Å. In the second Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and faces with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.24 Å. In the third Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, a faceface with one NaO8 hexagonal bipyramid, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.47 Å. In the fourth Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SiO4 tetrahedra, faces with three NaO8 hexagonal bipyramids, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.61 Å. In the fifth Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra, a faceface with one NaO8 hexagonal bipyramid, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.22–2.44 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with three MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with three MnO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–51°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with three MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–46°. There is two shorter (1.61 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one MnO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with two NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with two NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one NaO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with two NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+2.20+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Mn+2.20+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Mn+2.20+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+2.20+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+2.20+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Mn+2.20+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Mn5V3 by Materials Project

Ti4V3Mn5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five V, and seven Mn atoms. There are three shorter (2.98 Å) and one longer (2.99 Å) Ti–Ti bond lengths. There are a spread of Ti–V bond distances ranging from 2.83–2.87 Å. There are a spread of Ti–Mn bond distances ranging from 2.79–2.87 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, four V, and eight Mn atoms. The Ti–Ti bond length is 2.90 Å. There are a spread of Ti–V bond distances ranging from 2.83–2.88 Å. There are six shorter (2.83 Å) and two longer (2.85 Å) Ti–Mn bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, four V, and eight Mn atoms. All Ti–Ti bond lengths are 2.98 Å. There are a spread of Ti–V bond distances ranging from 2.83–2.88 Å. There are six shorter (2.83 Å) and two longer (2.85 Å) Ti–Mn bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five V, and seven Mn atoms. The Ti–Ti bond length is 2.98 Å. There are a spread of Ti–V bond distances ranging from 2.83–2.87 Å. There are a spread of Ti–Mn bond distances ranging from 2.79–2.87 Å. In the fifth Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, four V, and eight Mn atoms. The Ti–Ti bond length is 2.90 Å. There are a spread of Ti–V bond distances ranging from 2.83–2.88 Å. There are six shorter (2.83 Å) and two longer (2.85 Å) Ti–Mn bond lengths. There are two inequivalent V sites. In the first V site, V is bonded to six Ti, one V, and five Mn atoms to form distorted VTi6Mn5V cuboctahedra that share corners with two equivalent VTi6Mn4V2 cuboctahedra, corners with ten MnTi6Mn2V4 cuboctahedra, edges with six equivalent VTi6Mn5V cuboctahedra, faces with five VTi6Mn5V cuboctahedra, and faces with fifteen MnTi6Mn2V4 cuboctahedra. The V–V bond length is 2.51 Å. There are a spread of V–Mn bond distances ranging from 2.39–2.47 Å. In the second V site, V is bonded to six Ti, two equivalent V, and four equivalent Mn atoms to form distorted VTi6Mn4V2 cuboctahedra that share corners with eight VTi6Mn5V cuboctahedra, corners with ten MnTi6Mn4V2 cuboctahedra, edges with two equivalent VTi6Mn4V2 cuboctahedra, edges with four equivalent MnTi6Mn4V2 cuboctahedra, faces with six equivalent VTi6Mn5V cuboctahedra, and faces with twelve MnTi6Mn2V4 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.49 Å) V–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ti, four V, and two equivalent Mn atoms to form distorted MnTi6Mn2V4 cuboctahedra that share corners with four equivalent VTi6Mn5V cuboctahedra, corners with fourteen MnTi6Mn2V4 cuboctahedra, edges with six MnTi6Mn2V4 cuboctahedra, faces with eight MnTi6Mn2V4 cuboctahedra, and faces with ten VTi6Mn5V cuboctahedra. There are one shorter (2.36 Å) and one longer (2.50 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Ti, two equivalent V, and four equivalent Mn atoms to form distorted MnTi6Mn4V2 cuboctahedra that share corners with six VTi6Mn5V cuboctahedra, corners with twelve MnTi6Mn2V4 cuboctahedra, edges with two equivalent MnTi6Mn4V2 cuboctahedra, edges with four equivalent VTi6Mn4V2 cuboctahedra, faces with six equivalent VTi6Mn5V cuboctahedra, and faces with twelve MnTi6Mn2V4 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.52 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to six Ti, two equivalent V, and four Mn atoms to form distorted MnTi6Mn4V2 cuboctahedra that share corners with eight VTi6Mn5V cuboctahedra, corners with ten MnTi6Mn2V4 cuboctahedra, edges with six MnTi6Mn2V4 cuboctahedra, faces with eight VTi6Mn5V cuboctahedra, and faces with ten MnTi6Mn2V4 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.53 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn4(P2O7)4 by Materials Project

Li5Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Li–O bond distances ranging from 1.83–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.74 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.52 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 72°. There are a spread of Li–O bond distances ranging from 1.96–2.37 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.48 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.32 Å. There are eight inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.42 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.44 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.38 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.45 Å. In the fifth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.99–2.35 Å. In the sixth Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.10–2.34 Å. In the seventh Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.51 Å. In the eighth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.54 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.75+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuMnAl by Materials Project

PuMnAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. There are a spread of Pu–Pu bond distances ranging from 3.28–3.44 Å. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded in a 9-coordinate geometry to four Pu, seven Mn, and five Al atoms. There are one shorter (2.89 Å) and two longer (3.34 Å) Pu–Pu bond lengths. There are a spread of Pu–Mn bond distances ranging from 3.03–3.24 Å. There are one shorter (3.11 Å) and four longer (3.23 Å) Pu–Al bond lengths. In the third Pu site, Pu is bonded in a 9-coordinate geometry to four Pu, seven Mn, and five Al atoms. There are one shorter (3.28 Å) and two longer (3.34 Å) Pu–Pu bond lengths. There are a spread of Pu–Mn bond distances ranging from 3.03–3.24 Å. There are one shorter (3.11 Å) and four longer (3.23 Å) Pu–Al bond lengths. In the fourth Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. Both Pu–Pu bond lengths are 3.34 Å. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. In the fifth Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. The Pu–Pu bond length is 3.44 Å. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. In the sixth Pu site, Pu is bonded in a 9-coordinate geometry to four Pu, seven Mn, and five Al atoms. There are one shorter (2.89 Å) and one longer (3.28 Å) Pu–Pu bond lengths. There are a spread of Pu–Mn bond distances ranging from 3.03–3.24 Å. There are one shorter (3.11 Å) and four longer (3.23 Å) Pu–Al bond lengths. In the seventh Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Pu and six Al atoms to form MnPu6Al6 cuboctahedra that share corners with four equivalent AlPu6Mn4Al2 cuboctahedra, corners with fourteen MnPu6Al6 cuboctahedra, edges with six MnPu6Al6 cuboctahedra, faces with four equivalent MnPu6Mn4Al2 cuboctahedra, and faces with fourteen AlPu6Mn4Al2 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.65–2.71 Å. In the second Mn site, Mn is bonded to six Pu, four Mn, and two equivalent Al atoms to form MnPu6Mn4Al2 cuboctahedra that share corners with eight MnPu6Al6 cuboctahedra, corners with ten AlPu6Mn4Al2 cuboctahedra, edges with two equivalent MnPu6Mn4Al2 cuboctahedra, edges with four equivalent AlPu6Mn2Al4 cuboctahedra, faces with eight AlPu6Mn4Al2 cuboctahedra, and faces with ten MnPu6Al6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. Both Mn–Al bond lengths are 2.62 Å. In the third Mn site, Mn is bonded to six Pu, four equivalent Mn, and two equivalent Al atoms to form MnPu6Mn4Al2 cuboctahedra that share corners with six MnPu6Al6 cuboctahedra, corners with twelve AlPu6Mn4Al2 cuboctahedra, edges with six MnPu6Al6 cuboctahedra, faces with eight equivalent MnPu6Mn4Al2 cuboctahedra, and faces with ten AlPu6Mn4Al2 cuboctahedra. Both Mn–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Pu, four Mn, and two equivalent Al atoms to form AlPu6Mn4Al2 cuboctahedra that share corners with four equivalent AlPu6Mn2Al4 cuboctahedra, corners with eight MnPu6Al6 cuboctahedra, edges with six equivalent AlPu6Mn4Al2 cuboctahedra, faces with eight AlPu6Mn4Al2 cuboctahedra, and faces with twelve MnPu6Al6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded to six Pu, two equivalent Mn, and four Al atoms to form AlPu6Mn2Al4 cuboctahedra that share corners with eight AlPu6Mn4Al2 cuboctahedra, corners with ten MnPu6Mn4Al2 cuboctahedra, edges with two equivalent AlPu6Mn2Al4 cuboctahedra, edges with four equivalent MnPu6Mn4Al2 cuboctahedra, faces with eight MnPu6Al6 cuboctahedra, and faces with ten AlPu6Mn4Al2 cuboctahedra. There are one shorter (2.67 Å) and one longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.31 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.40 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.26 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.32 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.38 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.23 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.32 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one P5+ atom to form distorted corner-shar

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga by Materials Project

Mn3Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with twelve equivalent MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve MnMn9Ga3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.61 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. In the third Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with seventeen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with sixteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fifteen MnMn9Ga3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.61 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the fourth Mn site, Mn is bonded to sixteen Mn atoms to form MnMn16 cuboctahedra that share corners with six equivalent GaMn6Ga6 cuboctahedra, corners with sixteen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, and faces with thirty-four MnMn9Ga3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.48–5.21 Å. In the fifth Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with seventeen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with sixteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fifteen MnMn9Ga3 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. All Mn–Ga bond lengths are 2.62 Å. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form GaMn6Ga6 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve equivalent MnMn9Ga3 cuboctahedra. All Ga–Ga bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMn3 by Materials Project

ZrMn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and fifteen Mn atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.73–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.02 Å. There are a spread of Zr–Mn bond distances ranging from 2.87–2.92 Å. In the third Zr site, Zr is bonded in a 10-coordinate geometry to three equivalent Zr and thirteen Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.85–2.97 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr and nine Mn atoms to form distorted MnZr3Mn9 cuboctahedra that share corners with twelve MnZr4Mn8 cuboctahedra, edges with six equivalent MnZr3Mn9 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are six shorter (2.42 Å) and three longer (2.87 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Mn8 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Mn9 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.54 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Zr and eight Mn atoms to form MnZr4Mn8 cuboctahedra that share corners with eighteen MnZr3Mn9 cuboctahedra, edges with six MnZr5Mn7 cuboctahedra, and faces with eighteen MnZr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.80 Å. In the fourth Mn site, Mn is bonded to five Zr and seven Mn atoms to form distorted MnZr5Mn7 cuboctahedra that share corners with eighteen MnZr3Mn9 cuboctahedra, edges with six MnZr5Mn7 cuboctahedra, and faces with eighteen MnZr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.85 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to four Zr and twelve Mn atoms.

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